5-bromo-2-(but-3-en-2-ylamino)benzonitrile

C11H11BrN2 — CID 114890873

IUPAC5-bromo-2-(but-3-en-2-ylamino)benzonitrile
SMILESC=CC(C)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C11H11BrN2/c1-3-8(2)14-11-5-4-10(12)6-9(11)7-13/h3-6,8,14H,1H2,2H3
InChIKeyDDNXLTGPHKCDCK-UHFFFAOYSA-N
MW251.13 g/mol
LogP3.31
Rot. Bonds3

About 5-bromo-2-(but-3-en-2-ylamino)benzonitrile

5-bromo-2-(but-3-en-2-ylamino)benzonitrile (PubChem CID 114890873) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 5-bromo-2-(but-3-en-2-ylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(but-3-en-2-ylamino)benzonitrile
PubChem CID114890873
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name5-bromo-2-(but-3-en-2-ylamino)benzonitrile
SMILESC=CC(C)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C11H11BrN2/c1-3-8(2)14-11-5-4-10(12)6-9(11)7-13/h3-6,8,14H,1H2,2H3
InChIKeyDDNXLTGPHKCDCK-UHFFFAOYSA-N
XLogP3.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(but-3-en-2-ylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(but-3-en-2-ylamino)benzonitrile (CID 114890873) is 5-bromo-2-(but-3-en-2-ylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(but-3-en-2-ylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(but-3-en-2-ylamino)benzonitrile is C=CC(C)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(but-3-en-2-ylamino)benzonitrile?
The InChIKey is DDNXLTGPHKCDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c1-3-8(2)14-11-5-4-10(12)6-9(11)7-13/h3-6,8,14H,1H2,2H3.
What are the key properties of 5-bromo-2-(but-3-en-2-ylamino)benzonitrile?
5-bromo-2-(but-3-en-2-ylamino)benzonitrile has a molecular weight of 251.13 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(but-3-en-2-ylamino)benzonitrile is sourced from PubChem (CID 114890873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).